@MOLECULE DB02547 63 66 1 SMALL USER_CHARGES @ATOM 1 P1 8.3133 0.4466 2.1282 P 1 noname 0.0747 2 O1 7.6409 1.7293 1.8537 O.2 1 noname -0.1837 3 O2 9.8259 0.8096 2.5401 O.3 1 noname -0.0256 4 O3 8.1375 -0.4477 0.7968 O.3 1 noname -0.1242 5 O4 7.5180 -0.2454 3.3257 O.3 1 noname -0.1563 6 P2 10.7871 -0.2113 3.3381 P 1 noname 0.0674 7 C1 9.2924 -1.1783 0.3336 C.3 1 noname 0.2009 8 O5 11.7775 0.6412 4.0141 O.2 1 noname -0.1856 9 O6 11.5271 -1.1394 2.2666 O.3 1 noname -0.1456 10 O7 9.9684 -0.9878 4.4548 O.3 1 noname -0.1575 11 O8 8.8127 -2.2830 -0.4722 O.3 1 noname -0.3432 12 C2 10.3610 -0.2586 -0.3571 C.3 1 noname 0.1342 13 C3 11.7815 -2.4985 2.6302 C.3 1 noname 0.0915 14 C4 9.2186 -2.4293 -1.8749 C.3 1 noname 0.0866 15 O9 11.6635 -0.7360 -0.0536 O.3 1 noname -0.3849 16 C5 10.2244 -0.0686 -1.8896 C.3 1 noname 0.1133 17 C6 11.9667 -3.3548 1.3464 C.3 1 noname 0.1130 18 C7 9.3663 -1.1075 -2.6484 C.3 1 noname 0.1087 19 C8 10.5313 -3.2119 -1.9470 C.3 1 noname -0.0359 20 O10 11.5163 -0.0032 -2.4755 O.3 1 noname -0.3873 21 O11 12.6358 -2.6837 0.2537 O.3 1 noname -0.3483 22 C9 12.7701 -4.6192 1.6464 C.3 1 noname 0.1127 23 O12 8.0802 -0.5627 -2.9046 O.3 1 noname -0.3875 24 C10 13.1479 -3.7268 -0.6013 C.3 1 noname 0.1577 25 O13 11.8849 -5.7300 1.7836 O.3 1 noname -0.3873 26 C11 13.7271 -4.7058 0.4521 C.3 1 noname 0.1257 27 N1 14.0368 -3.2302 -1.6572 N.3 1 noname 0.0168 28 O14 13.9070 -6.0304 -0.0356 O.3 1 noname -0.3857 29 C12 13.6869 -2.4698 -2.7313 C.2 1 noname 0.0101 30 C13 15.3803 -3.4163 -1.7728 C.2 1 noname -0.0328 31 N2 12.4782 -2.0255 -3.1851 N.3 1 noname 0.0740 32 C14 14.8764 -2.1610 -3.4120 C.2 1 noname 0.0618 33 N3 15.9121 -2.7606 -2.8304 N.2 1 noname -0.2092 34 C15 12.4226 -1.2269 -4.3015 C.2 1 noname -0.0476 35 C16 14.8246 -1.3240 -4.5460 C.2 1 noname 0.1449 36 N4 13.5850 -0.8836 -4.9423 N.2 1 noname -0.1575 37 N5 11.2427 -0.7874 -4.7601 N.3 1 noname -0.1336 38 O15 15.8611 -0.9971 -5.1635 O.2 1 noname -0.2466 39 H1 7.5756 -1.1997 3.2388 H 1 noname 0.2283 40 H2 9.7676 -1.6364 1.2010 H 1 noname 0.0960 41 H3 10.2653 -0.7062 5.3232 H 1 noname 0.2283 42 H4 10.2811 0.7342 0.0856 H 1 noname 0.0683 43 H5 12.7303 -2.4799 3.1663 H 1 noname 0.0605 44 H6 10.8763 -2.8351 3.1357 H 1 noname 0.0605 45 H7 8.3830 -2.9725 -2.3163 H 1 noname 0.0629 46 H8 11.7753 -0.7770 0.8990 H 1 noname 0.2108 47 H9 9.7497 0.9000 -2.0461 H 1 noname 0.0658 48 H10 10.9664 -3.5592 0.9648 H 1 noname 0.0657 49 H11 9.8069 -1.3080 -3.6250 H 1 noname 0.0656 50 H12 10.8846 -3.4226 -0.9376 H 1 noname 0.0258 51 H13 10.3665 -4.1498 -2.4774 H 1 noname 0.0258 52 H14 11.2779 -2.6209 -2.4774 H 1 noname 0.0258 53 H15 12.1804 0.0304 -1.7831 H 1 noname 0.2106 54 H16 13.2870 -4.6666 2.6049 H 1 noname 0.0657 55 H17 7.6401 -0.3762 -2.0720 H 1 noname 0.2106 56 H18 12.4027 -4.1641 -1.2658 H 1 noname 0.0852 57 H19 11.7406 -5.9110 2.7153 H 1 noname 0.2106 58 H20 14.7654 -4.5073 0.7175 H 1 noname 0.0674 59 H21 13.9892 -6.6356 0.7051 H 1 noname 0.2107 60 H22 15.9694 -4.0273 -1.0889 H 1 noname 0.1016 61 H23 11.6320 -2.2854 -2.6989 H 1 noname 0.0676 62 H24 11.1034 0.1979 -4.9329 H 1 noname 0.1257 63 H25 10.4927 -1.4415 -4.9329 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 4 1 7 6 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 17 13 1 17 14 18 1 18 14 19 1 19 16 20 1 20 16 18 1 21 17 21 1 22 17 22 1 23 18 23 1 24 21 24 1 25 22 25 1 26 22 26 1 27 24 27 1 28 24 26 1 29 26 28 1 30 27 29 1 31 27 30 1 32 29 31 1 33 29 32 2 34 30 33 2 35 31 34 1 36 32 35 1 37 32 33 1 38 34 36 2 39 34 37 1 40 35 38 2 41 35 36 1 42 5 39 1 43 7 40 1 44 10 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 22 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 26 58 1 62 28 59 1 63 30 60 1 64 31 61 1 65 37 62 1 66 37 63 1 @SUBSTRUCTURE 1 noname 1